5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile

C13H9BrF4N4 — CID 129247931

IUPAC5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(n1nc(-c2ccc(Br)c(F)c2)c(C#N)c1N)C(F)(F)F
InChIInChI=1S/C13H9BrF4N4/c1-6(13(16,17)18)22-12(20)8(5-19)11(21-22)7-2-3-9(14)10(15)4-7/h2-4,6H,20H2,1H3
InChIKeyNBNPXIOIEREIMO-UHFFFAOYSA-N
MW377.14 g/mol
LogP4.03
Rot. Bonds2

About 5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile

5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile (PubChem CID 129247931) has the molecular formula C13H9BrF4N4 and a molecular weight of 377.14 g/mol. Its IUPAC name is 5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
PubChem CID129247931
Molecular FormulaC13H9BrF4N4
Molecular Weight377.14 g/mol
Exact Mass375.99
IUPAC Name5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(n1nc(-c2ccc(Br)c(F)c2)c(C#N)c1N)C(F)(F)F
InChIInChI=1S/C13H9BrF4N4/c1-6(13(16,17)18)22-12(20)8(5-19)11(21-22)7-2-3-9(14)10(15)4-7/h2-4,6H,20H2,1H3
InChIKeyNBNPXIOIEREIMO-UHFFFAOYSA-N
XLogP4.03
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.14
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile (CID 129247931) is 5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile is CC(n1nc(-c2ccc(Br)c(F)c2)c(C#N)c1N)C(F)(F)F.
What is the InChIKey of 5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The InChIKey is NBNPXIOIEREIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF4N4/c1-6(13(16,17)18)22-12(20)8(5-19)11(21-22)7-2-3-9(14)10(15)4-7/h2-4,6H,20H2,1H3.
What are the key properties of 5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile has a molecular weight of 377.14 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 129247931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).